ACCESSION: MSBNK-Eawag-EA008905
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 89

CH$NAME: Azoxystrobin
CH$NAME: Methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-YL]oxyphenyl]-3-methoxy-prop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₁₇N₃O₅
CH$EXACT_MASS: 403.1168206
CH$SMILES: CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC
CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
CH$LINK: CAS 131860-33-8
CH$LINK: CHEBI 40909
CH$LINK: CHEMSPIDER 2298772
CH$LINK: COMPTOX DTXSID0032520
CH$LINK: INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N
CH$LINK: KEGG C18558
CH$LINK: PUBCHEM CID:3034285

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 404.1245
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0fc0-0936000000-b82079f65435e3ad45be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0384 C7H5+ 1 89.0386 -1.42
  103.0421 C7H5N+ 1 103.0417 4.65
  107.0489 C7H7O+ 1 107.0491 -2.16
  114.0337 C8H4N+ 1 114.0338 -1.01
  120.0442 C7H6NO+ 1 120.0444 -1.33
  129.0331 C9H5O+ 1 129.0335 -3.11
  129.0446 C8H5N2+ 1 129.0447 -0.66
  130.0293 C8H4NO+ 1 130.0287 4.69
  130.0398 C7H4N3+ 1 130.04 -1.1
  133.0286 C8H5O2+ 1 133.0284 1.46
  133.0521 C8H7NO+ 1 133.0522 -0.79
  134.0599 C8H8NO+ 1 134.06 -1.05
  141.0447 C9H5N2+ 1 141.0447 -0.46
  143.0361 C9H5NO+ 1 143.0366 -3.18
  143.0603 C9H7N2+ 1 143.0604 -0.24
  144.0443 C9H6NO+ 1 144.0444 -0.7
  145.0284 C9H5O2+ 1 145.0284 0.1
  145.0522 C9H7NO+ 1 145.0522 0.17
  154.0526 C10H6N2+ 1 154.0525 0.33
  155.06 C10H7N2+ 1 155.0604 -2.67
  156.0442 C10H6NO+ 1 156.0444 -0.96
  157.0285 C10H5O2+ 1 157.0284 0.92
  157.0519 C10H7NO+ 1 157.0522 -1.82
  162.0555 C9H8NO2+ 1 162.055 3.12
  169.0396 C10H5N2O+ 1 169.0396 -0.29
  170.0472 C10H6N2O+ 1 170.0475 -1.61
  171.0309 C10H5NO2+ 1 171.0315 -3.57
  171.0552 C10H7N2O+ 1 171.0553 -0.58
  172.0392 C10H6NO2+ 1 172.0393 -0.73
  173.0474 C10H7NO2+ 1 173.0471 1.85
  177.0547 C10H9O3+ 1 177.0546 0.17
  182.0476 C11H6N2O+ 1 182.0475 0.53
  183.0552 C11H7N2O+ 1 183.0553 -0.27
  184.0398 C11H6NO2+ 1 184.0393 2.74
  186.0556 C11H8NO2+ 1 186.055 3.52
  199.05 C11H7N2O2+ 1 199.0502 -0.92
  200.0342 C11H6NO3+ 1 200.0342 -0.25
  201.0418 C11H7NO3+ 1 201.042 -1.02
  201.0667 C11H9N2O2+ 1 201.0659 4.26
  210.0421 C12H6N2O2+ 1 210.0424 -1.33
  210.066 C12H8N3O+ 1 210.0662 -0.8
  211.0499 C12H7N2O2+ 1 211.0502 -1.39
  216.0653 C12H10NO3+ 1 216.0655 -0.97
  242.0321 C12H6N2O4+ 1 242.0322 -0.45
  244.0876 C16H10N3+ 2 244.0869 2.65
  245.0702 C16H9N2O+ 1 245.0709 -3.14
  246.0778 C16H10N2O+ 1 246.0788 -3.96
  247.0863 C16H11N2O+ 1 247.0866 -1.21
  259.0874 C17H11N2O+ 1 259.0866 3.17
  272.0818 C17H10N3O+ 1 272.0818 -0.29
  273.0881 C14H13N2O4+ 1 273.087 4.16
  275.0813 C17H11N2O2+ 1 275.0815 -0.71
  288.1121 C18H14N3O+ 1 288.1131 -3.6
  300.0761 C18H10N3O2+ 1 300.0768 -2.11
  301.0842 C18H11N3O2+ 1 301.0846 -1.16
  328.0713 C19H10N3O3+ 1 328.0717 -1.18
  329.079 C19H11N3O3+ 1 329.0795 -1.53
  344.1021 C20H14N3O3+ 1 344.103 -2.58
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  89.0384 12476.8 19
  103.0421 5788.3 8
  107.0489 16149.1 25
  114.0337 11816.6 18
  120.0442 29109.4 45
  129.0331 13564.7 21
  129.0446 57592.5 89
  130.0293 6189.6 9
  130.0398 34676.1 53
  133.0286 6453.7 10
  133.0521 51876.1 80
  134.0599 111820.3 173
  141.0447 29138 45
  143.0361 22936.3 35
  143.0603 54698.6 84
  144.0443 8873.2 13
  145.0284 27680.8 42
  145.0522 41002.8 63
  154.0526 8023.3 12
  155.06 13956.2 21
  156.0442 162440.8 252
  157.0285 13022.7 20
  157.0519 6723.9 10
  162.0555 7099.4 11
  169.0396 53421.5 82
  170.0472 18822.1 29
  171.0309 13868.5 21
  171.0552 42751 66
  172.0392 215335.1 334
  173.0474 25765.2 39
  177.0547 24633.6 38
  182.0476 29332.1 45
  183.0552 380467.4 590
  184.0398 8733.2 13
  186.0556 8424.6 13
  199.05 100331.1 155
  200.0342 152194.8 236
  201.0418 125170.8 194
  201.0667 21591.4 33
  210.0421 93787.4 145
  210.066 13547.6 21
  211.0499 32049.8 49
  216.0653 39130.8 60
  242.0321 24453 37
  244.0876 7672.6 11
  245.0702 14041.3 21
  246.0778 14291.2 22
  247.0863 7876.2 12
  259.0874 8515.2 13
  272.0818 85077.9 132
  273.0881 68840.9 106
  275.0813 15042.9 23
  288.1121 8563.4 13
  300.0761 97582.1 151
  301.0842 194292 301
  328.0713 274877.9 426
  329.079 643521.5 999
  344.1021 57922.6 89
//